| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271207
Max Phase: Preclinical
Molecular Formula: C36H38BrN3O6
Molecular Weight: 688.62
Associated Items:
Representations
Canonical SMILES: COCCOCOc1ccc2c(c1)O[C@H](CN)[C@H]2N(Cc1ccc(Br)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C36H38BrN3O6/c1-43-18-19-44-24-45-29-16-17-30-32(21-29)46-33(22-38)34(30)40(23-26-12-14-28(37)15-13-26)36(42)31(20-25-8-4-2-5-9-25)39-35(41)27-10-6-3-7-11-27/h2-17,21,31,33-34H,18-20,22-24,38H2,1H3,(H,39,41)/t31-,33+,34-/m0/s1
Standard InChI Key: NUPXNNVRTSEHSR-IGOOQNSHSA-N
Associated Targets(Human)
Apoptosis regulator BAX 73 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 688.62 | Molecular Weight (Monoisotopic): 687.1944 | AlogP: 5.28 | #Rotatable Bonds: 15 |
| Polar Surface Area: 112.35 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 5.46 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.13 | Np Likeness Score: -0.37 |
References
| 1. Pogmore JP, Uehling D, Andrews DW.. (2021) Pharmacological Targeting of Executioner Proteins: Controlling Life and Death., 64 (9.0): [PMID:33939407] [10.1021/acs.jmedchem.0c02200] |
Source
Source(1):